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4-({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

ChemBase ID: 420079
Molecular Formular: C20H24N4O2
Molecular Mass: 352.43016
Monoisotopic Mass: 352.18992603
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C#N)C)C)CN1CC(=O)N(Cc2ccc(cc2)OC)CC1
Canonical SMILES:
COc1ccc(cc1)CN1CCN(CC1=O)Cc1cc(n(c1C)C)C#N
InChI:
InChI=1S/C20H24N4O2/c1-15-17(10-18(11-21)22(15)2)13-23-8-9-24(20(25)14-23)12-16-4-6-19(26-3)7-5-16/h4-7,10H,8-9,12-14H2,1-3H3
InChIKey:
OWKVMOZSDFRVCE-UHFFFAOYSA-N

Cite this record

CBID:420079 http://www.chembase.cn/molecule-420079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
IUPAC Traditional name
4-({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
Synonyms
4-{[4-(4-methoxybenzyl)-3-oxo-1-piperazinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.1234046  LogD (pH = 7.4) 1.692271 
Log P 1.7075311  Molar Refractivity 101.812 cm3
Polarizability 38.554993 Å3 Polar Surface Area 61.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.51  LOG S -3.32 
Polar Surface Area 61.5 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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